1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

C29H33ClN2O7 — CID 70031129

IUPAC1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCCC(C(=O)O)C2)O[C@@H](c2cccc3c2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,23-,25-/m0/s1
InChIKeyUSPNYRQDDYXHAN-FVLVVDFOSA-N
MW557.04 g/mol
LogP4.65
Rot. Bonds5

About 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 70031129) has the molecular formula C29H33ClN2O7 and a molecular weight of 557.04 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID70031129
Molecular FormulaC29H33ClN2O7
Molecular Weight557.04 g/mol
Exact Mass556.20
IUPAC Name1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCCC(C(=O)O)C2)O[C@@H](c2cccc3c2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,23-,25-/m0/s1
InChIKeyUSPNYRQDDYXHAN-FVLVVDFOSA-N
XLogP4.65
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.04
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (CID 70031129) is 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is CC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCCC(C(=O)O)C2)O[C@@H](c2cccc3c2OCO3)c2cc(Cl)ccc21.
What is the InChIKey of 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is USPNYRQDDYXHAN-FVLVVDFOSA-N. The full InChI is InChI=1S/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,23-,25-/m0/s1.
What are the key properties of 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 557.04 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70031129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).